MMsINC Database Search


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MMsINC code: MMs01134892

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)N1Cc2c(nc(nc2N(CC)C)C)CC1

InChI:

InChI=1/C20H26N4O2/c1-5-23(3)20-17-13-24(11-10-18(17)21-14(2)22-20)19(25)12-15-6-8-16(26-4)9-7-15/h6-9H,5,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.683 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -3.10259	SlogP: 2.64346	Reactive groups: 0

Topological Properties
Globularity: 0.0747805	Sterimol/B1: 1.99448	Sterimol/B2: 3.12152	Sterimol/B3: 5.07618
Sterimol/B4: 8.80644	Sterimol/L: 18.4749

Surface and Volume Properties
Accessible surface: 655.359	Positive charged surface: 499.845	Negative charged surface: 155.515	Volume: 354.5
Hydrophobic surface: 566.469	Hydrophilic surface: 88.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.